diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

C11H17F3O4S — CID 116628318

IUPACdiethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-4-17-8(15)10(3,9(16)18-5-2)6-7-19-11(12,13)14/h4-7H2,1-3H3
InChIKeyFGZPIVBQPSMDQS-UHFFFAOYSA-N
MW302.31 g/mol
LogP2.76
Rot. Bonds7

About diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate

diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (PubChem CID 116628318) has the molecular formula C11H17F3O4S and a molecular weight of 302.31 g/mol. Its IUPAC name is diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
PubChem CID116628318
Molecular FormulaC11H17F3O4S
Molecular Weight302.31 g/mol
Exact Mass302.08
IUPAC Namediethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
SMILESCCOC(=O)C(C)(CCSC(F)(F)F)C(=O)OCC
InChIInChI=1S/C11H17F3O4S/c1-4-17-8(15)10(3,9(16)18-5-2)6-7-19-11(12,13)14/h4-7H2,1-3H3
InChIKeyFGZPIVBQPSMDQS-UHFFFAOYSA-N
XLogP2.76
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.31
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

Diethyl 2-(2-methylsulfanylethyl)propanedioate
CID 249288
Diethyl 2,2-bis(2-(methylthio)ethyl)malonate
CID 382344
2,2,2-Trifluoroethyl 2,3-dimethyl-2-(methylsulfanylmethyl)butanoate
CID 132040296
Ethyl 3-(2-ethoxy-2-oxoethyl)sulfanyl-4,4,4-trifluoro-3-methylbutanoate
CID 176351034
(3-Ethyl-2-oxothietan-3-yl)methyl 2,2,2-trifluoroacetate
CID 60203843
Diethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 113544060
2-Ethoxycarbonyl-2-ethyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 113545501
2-Methoxycarbonyl-2-methyl-4-(trifluoromethylsulfanyl)butanoic acid
CID 114899432
Dimethyl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628317
Dipropan-2-yl 2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628319
Diethyl 2-propyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628320
Diethyl 2-propan-2-yl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate
CID 116628321

Frequently Asked Questions

What is the IUPAC name of diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The IUPAC name of diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate (CID 116628318) is diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate.
What is the SMILES notation for diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The canonical SMILES for diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is CCOC(=O)C(C)(CCSC(F)(F)F)C(=O)OCC.
What is the InChIKey of diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
The InChIKey is FGZPIVBQPSMDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17F3O4S/c1-4-17-8(15)10(3,9(16)18-5-2)6-7-19-11(12,13)14/h4-7H2,1-3H3.
What are the key properties of diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate?
diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate has a molecular weight of 302.31 g/mol, XLogP of 2.76, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-methyl-2-[2-(trifluoromethylsulfanyl)ethyl]propanedioate is sourced from PubChem (CID 116628318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).